N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine

C17H28N2O — CID 54849249

IUPACN',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine
SMILESC=C(C)COc1ccccc1CNCCN(CC)CC
InChIInChI=1S/C17H28N2O/c1-5-19(6-2)12-11-18-13-16-9-7-8-10-17(16)20-14-15(3)4/h7-10,18H,3,5-6,11-14H2,1-2,4H3
InChIKeyCXXTTZGJVOPRRD-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.07
Rot. Bonds10

About N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine

N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine (PubChem CID 54849249) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine
PubChem CID54849249
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine
SMILESC=C(C)COc1ccccc1CNCCN(CC)CC
InChIInChI=1S/C17H28N2O/c1-5-19(6-2)12-11-18-13-16-9-7-8-10-17(16)20-14-15(3)4/h7-10,18H,3,5-6,11-14H2,1-2,4H3
InChIKeyCXXTTZGJVOPRRD-UHFFFAOYSA-N
XLogP3.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54849925
N-methoxy-1-[2-(2-methylprop-2-enoxy)phenyl]methanamine
CID 117296323
N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 54850060
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720063
2-(1H-imidazol-5-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 46991408
2-(cyclohexen-1-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54847740
N-[(2-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719878
N',N'-diethyl-N-[[2-(methoxymethyl)phenyl]methyl]ethane-1,2-diamine
CID 54861568
N-[(2-aminophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66385429
2-ethoxy-N-ethyl-N-[2-[2-(ethylaminomethyl)phenoxy]ethyl]ethanamine
CID 63691254
2-methoxy-N-[[2-(2-methylidenebutoxy)phenyl]methyl]ethanamine
CID 66047570
1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine (CID 54849249) is N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine is C=C(C)COc1ccccc1CNCCN(CC)CC.
What is the InChIKey of N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is CXXTTZGJVOPRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-5-19(6-2)12-11-18-13-16-9-7-8-10-17(16)20-14-15(3)4/h7-10,18H,3,5-6,11-14H2,1-2,4H3.
What are the key properties of N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine?
N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 276.42 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 54849249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).